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	hartrees
Energy at 0K	-231.828258
Energy at 298.15K	-231.832047
HF Energy	-231.828258
Nuclear repulsion energy	174.815907

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3071	3054	0.00
2	A_g	3043	3026	0.00
3	A_g	1987	1976	0.00
4	A_g	1447	1439	0.00
5	A_g	1329	1321	0.00
6	A_g	1140	1134	0.00
7	A_g	1010	1004	0.00
8	A_g	819	814	0.00
9	A_g	524	521	0.00
10	A_g	226	224	0.00
11	A_u	3124	3106	3.61
12	A_u	956	950	0.09
13	A_u	889	884	31.81
14	A_u	469	467	2.51
15	A_u	343	341	7.41
16	A_u	86	86	0.56
17	B_g	3124	3106	0.00
18	B_g	958	952	0.00
19	B_g	845	840	0.00
20	B_g	647	643	0.00
21	B_g	305	303	0.00
22	B_u	3081	3063	5.94
23	B_u	3043	3026	19.93
24	B_u	2016	2005	99.92
25	B_u	1384	1376	0.87
26	B_u	1208	1201	11.65
27	B_u	1078	1072	2.57
28	B_u	820	815	93.77
29	B_u	527	524	23.10
30	B_u	119	119	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	-0.326	0.657	0.000
C2	0.326	-0.657	0.000
C3	0.326	1.814	0.000
C4	-0.326	-1.814	0.000
C5	0.972	2.960	0.000
C6	-0.972	-2.960	0.000
H7	-1.430	0.669	0.000
H8	1.430	-0.669	0.000
H9	1.254	3.463	0.941
H10	1.254	3.463	-0.941
H11	-1.254	-3.463	0.941
H12	-1.254	-3.463	-0.941

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4666	1.3284	2.4712	2.6440	3.6744	1.1037	2.2002	3.3552	3.3552	4.3270	4.3270
C2	1.4666		2.4712	1.3284	3.6744	2.6440	2.2002	1.1037	4.3270	4.3270	3.3552	3.3552
C3	1.3284	2.4712		3.6867	1.3156	4.9479	2.0958	2.7179	2.1131	2.1131	5.5888	5.5888
C4	2.4712	1.3284	3.6867		4.9479	1.3156	2.7179	2.0958	5.5888	5.5888	2.1131	2.1131
C5	2.6440	3.6744	1.3156	4.9479		6.2317	3.3190	3.6585	1.1034	1.1034	6.8632	6.8632
C6	3.6744	2.6440	4.9479	1.3156	6.2317		3.6585	3.3190	6.8632	6.8632	1.1034	1.1034
H7	1.1037	2.2002	2.0958	2.7179	3.3190	3.6585		3.1571	3.9864	3.9864	4.2422	4.2422
H8	2.2002	1.1037	2.7179	2.0958	3.6585	3.3190	3.1571		4.2422	4.2422	3.9864	3.9864
H9	3.3552	4.3270	2.1131	5.5888	1.1034	6.8632	3.9864	4.2422		1.8815	7.3668	7.6032
H10	3.3552	4.3270	2.1131	5.5888	1.1034	6.8632	3.9864	4.2422	1.8815		7.6032	7.3668
H11	4.3270	3.3552	5.5888	2.1131	6.8632	1.1034	4.2422	3.9864	7.3668	7.6032		1.8815
H12	4.3270	3.3552	5.5888	2.1131	6.8632	1.1034	4.2422	3.9864	7.6032	7.3668	1.8815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.222	C1	C2	H8	117.043
C1	C3	C5	179.973	C2	C1	C3	124.222
C2	C1	H7	117.043	C2	C4	C6	179.973
C3	C1	H7	118.735	C3	C5	H9	121.505
C3	C5	H10	121.505	C4	C2	H8	118.735
C4	C6	H11	121.505	C4	C6	H12	121.505
H9	C5	H10	116.989	H11	C6	H12	116.989

All results from a given calculation for C₆H₆ (1,2,4,5-Hexatetraene)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.130
2	C	-0.130
3	C	0.090
4	C	0.090
5	C	-0.107
6	C	-0.107
7	H	0.021
8	H	0.021
9	H	0.063
10	H	0.063
11	H	0.063
12	H	0.063

	x	y	z
x	8.416	6.268	0.000
y	6.268	21.342	0.000
z	0.000	0.000	5.429

<r²>	247.707
(<r²>)^1/2	15.739

All results from a given calculation for C6H6 (1,2,4,5-Hexatetraene)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (1,2,4,5-Hexatetraene)